1206524-84-6|8H-7,10-Methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid, 5-(1,1-dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-, methyl ester, (1aR,5S,8S,10R,22aR)-| Ambeed

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CAS No. :	1206524-84-6
Formula :	C₃₀H₄₀N₄O₇
M.W :	568.66
SMILES Code :	O=C([C@H]1N(C2)C([C@H](C(C)(C)C)NC(O[C@@]3([H])[C@](C3)([H])CCCCCC4=NC5=CC=C(OC)C=C5N=C4O[C@]2([H])C1)=O)=O)OC

Yield	Reaction Conditions	Operation in experiment
98%		A solution (0.1 M) of methyl (1aR,5S,8S,10R,22aR)-5-tert-butyl-14-methoxy-3,6-dioxo-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylate in a 1:1 mixture of H2O/THF was treated with LiOH.H2O (3 eq). The resulting mixture was stirred at 20 C. for 18 h, acidified with aqueous HCl (0.2 M) and diluted with EtOAc. The organic phase was separated, washed with aqueous HCl (0.2 M) and brine then dried. Removal of the volatiles afforded the title compound (98%) as a solid. MS (ES+) m/z 555 (M+H)+
	With sodium hydroxide; In methanol; at 50℃;	To a slurry of macrocyclic ester 18 (90 g, 158.3 mmol) in MeOH (720 mL) at ambient temperature was added 2 M NaOH (237.4 mL, 475 mmol) dropwise. The reaction mixture was aged at 50 C for 2-3 hours. The reaction solution was cooled to 35-00 C and 5 N HCl in 50% aq MeOH (70 mL) was added dropwise. The batch was seeded with free acid hemihydrate 19 (-100 mg) and aged for 30 min to 1 hour at 40 C. Additional 5 N HCl in 50% aq MeOH (30 mL) was added dropwise over 2-4 hours at 40 C. The slurry was aged additional 1 hour before cooling to ambient temperature. The slurry was aged for additional 1 hour before filtration. The wet cake was washed with 65% MeOH in water (3x 270 mL, displacement wash, slurry wash and displacement wash). Suction dry at ambient temperature or vacuum oven dry with dry N2 sweep at 60-80 C gave 85.6 g of macrocyclic acid hemihydrate 19 as an off- white solid. 'H NMR (400 MHz, CDCl3) delta 7.85 (d, J = 9.0 Hz, 1 H), 7.19 (dd, J = 9.0, 2.8 Hz, 1 H), 7.13 (d, J = 2.8 Hz, 1 H), 5.99 (t, J = 3.9 Hz, 1 H), 5.45 (d, J = 9.9 Hz, 1 H), 4.80 (s, br, 2 H, COOH, hemihydrate H2O), 4.64 (dd, J = 10.4, 7.4 Hz, 1 H), 4.49 (d, J = 11.6 Hz, 1 H), 4.44 (d, J= 10.0 Hz, 1 H), 3.99 (dd, J = 11.7, 4.0 Hz, 1 H), 3.94 (s, 3 H), 3.81 (m, 1 H), 2.90 (ddd, J = 13.8, 11.8, 4.8, 1 H), 2.80 (ddd, J = 13.8, 11.8, 4.8 Hz, 1 H), 2.71 (dd, J = 14.3, 7.3, 1 H), 2.42 (ddd, J = 14.4, 10.6, 4.2 Hz, 1 H), 1.76 (m, 2 H), 1.66 (m, 2 H), 1.52 (m, 3 H), 1.07 (s, 9 H), 0.96 (m, 2 H), 0.67 (m, 1 H), 0.47 (m, I H). 13C NMR (100 MHz, CDCl3) delta 174.5, 172.1, 160.5, 157.6, 155.1, 148.6, 141.0, 134.3, 129.1, 118.9, 106.1, 74.3, 59.6, 58.3, 55.6, 54.6, 35.6, 35.3, 33.7, 30.8, 29.4, 28.6, 283, 26.5, 18.9, 11.2. IPC HPLC conditions: Hypersil Gold PFP Column, 150 x 4.6mm, 3.0mum, Column temperature of 40 C; Flow rate of 1.8 mL/min; and Wavelength of 215 nm

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Physical hazards
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H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
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Health hazards
Code	Phrase
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H302	Harmful if swallowed
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 1206524-84-6

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CAS No.: 1206524-84-6

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